methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C79H97N15O9 — CID 165009935

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165009935) has the molecular formula C79H97N15O9 and a molecular weight of 1400.74 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165009935
• Molecular Formula: C79H97N15O9
• Molecular Weight: 1400.74 g/mol
• Exact Mass: 1399.76
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCc4cnccn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N(C)[C@H]3CCOC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CC4(CCNC4)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H33N5O3.C27H32N4O2.C25H32N6O4/c1-17-7-9-22-23(31(17)27(34)35-3)10-11-24-26(22)30-25(12-8-20-16-28-13-14-29-20)32(24)21-6-4-5-19(15-21)18(2)33;1-18-8-9-21-22(30(18)26(32)33-2)10-11-23-25(21)29-24(14-19-6-4-3-5-7-19)31(23)20-15-27(16-20)12-13-28-17-27;1-17-5-6-19-20(31(17)25(33)34-3)7-8-21-24(19)27-22(9-13-29-12-4-11-26-29)30(21)15-23(32)28(2)18-10-14-35-16-18/h10-11,13-14,16-17,19,21H,4-9,12,15H2,1-3H3;3-7,10-11,18,20,28H,8-9,12-17H2,1-2H3;4,7-8,11-12,17-18H,5-6,9-10,13-16H2,1-3H3/t17-,19+,21+;18-,20?,27?;17-,18-/m000/s1
• InChIKey: JNULJGPOWJLDHZ-AEOSTBIMSA-N
• XLogP: 12.32
• TPSA: 244.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.74
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165009935) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCc4cnccn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N(C)[C@H]3CCOC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CC4(CCNC4)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is JNULJGPOWJLDHZ-AEOSTBIMSA-N. The full InChI is InChI=1S/C27H33N5O3.C27H32N4O2.C25H32N6O4/c1-17-7-9-22-23(31(17)27(34)35-3)10-11-24-26(22)30-25(12-8-20-16-28-13-14-29-20)32(24)21-6-4-5-19(15-21)18(2)33;1-18-8-9-21-22(30(18)26(32)33-2)10-11-23-25(21)29-24(14-19-6-4-3-5-7-19)31(23)20-15-27(16-20)12-13-28-17-27;1-17-5-6-19-20(31(17)25(33)34-3)7-8-21-24(19)27-22(9-13-29-12-4-11-26-29)30(21)15-23(32)28(2)18-10-14-35-16-18/h10-11,13-14,16-17,19,21H,4-9,12,15H2,1-3H3;3-7,10-11,18,20,28H,8-9,12-17H2,1-2H3;4,7-8,11-12,17-18H,5-6,9-10,13-16H2,1-3H3/t17-,19+,21+;18-,20?,27?;17-,18-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1400.74 g/mol, XLogP of 12.32, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(2-pyrazin-2-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(6-azaspiro[3.4]octan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165009935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).